CID 3110368

8-(decylsulfanyl)-3-methyl-7-nonyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H44N4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CCCCCCCCC)C(=O)NC(=O)N2C
InChI
InChI=1S/C25H44N4O2S/c1-4-6-8-10-12-14-16-18-20-32-25-26-22-21(23(30)27-24(31)28(22)3)29(25)19-17-15-13-11-9-7-5-2/h4-20H2,1-3H3,(H,27,30,31)
InChIKey
FYBJGRJFIZROBP-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-3-methyl-7-nonylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.3185 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.325776 217.9
[M+Na]+ 487.307718 225.2
[M-H]- 463.311224 215.0
[M+NH4]+ 482.352323 225.0
[M+K]+ 503.281658 216.4
[M+H-H2O]+ 447.315760 208.2
[M+HCOO]- 509.316701 228.0
[M+CH3COO]- 523.332351 235.8
[M+Na-2H]- 485.293166 212.4
[M]+ 464.31795142 229.9
[M]- 464.31904858 229.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.